(2R,3R,4aR,10aR)-4a-ethyl-3-methyl-2-pyridin-3-yl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol

C22H27NO3 — CID 58742377

IUPAC(2R,3R,4aR,10aR)-4a-ethyl-3-methyl-2-pyridin-3-yl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol
SMILESCC[C@@]12C[C@@](C)(O)[C@](O)(c3cccnc3)C[C@H]1CCc1cc(O)ccc12
InChIInChI=1S/C22H27NO3/c1-3-21-14-20(2,25)22(26,17-5-4-10-23-13-17)12-16(21)7-6-15-11-18(24)8-9-19(15)21/h4-5,8-11,13,16,24-26H,3,6-7,12,14H2,1-2H3/t16-,20-,21-,22-/m1/s1
InChIKeyKDUBEHWLJHNXHQ-XUFNMVPLSA-N
MW353.46 g/mol
LogP3.43
Rot. Bonds2

About (2R,3R,4aR,10aR)-4a-ethyl-3-methyl-2-pyridin-3-yl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol

(2R,3R,4aR,10aR)-4a-ethyl-3-methyl-2-pyridin-3-yl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol (PubChem CID 58742377) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is (2R,3R,4aR,10aR)-4a-ethyl-3-methyl-2-pyridin-3-yl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol.

Molecular Properties

Compound Name(2R,3R,4aR,10aR)-4a-ethyl-3-methyl-2-pyridin-3-yl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol
PubChem CID58742377
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name(2R,3R,4aR,10aR)-4a-ethyl-3-methyl-2-pyridin-3-yl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol
SMILESCC[C@@]12C[C@@](C)(O)[C@](O)(c3cccnc3)C[C@H]1CCc1cc(O)ccc12
InChIInChI=1S/C22H27NO3/c1-3-21-14-20(2,25)22(26,17-5-4-10-23-13-17)12-16(21)7-6-15-11-18(24)8-9-19(15)21/h4-5,8-11,13,16,24-26H,3,6-7,12,14H2,1-2H3/t16-,20-,21-,22-/m1/s1
InChIKeyKDUBEHWLJHNXHQ-XUFNMVPLSA-N
XLogP3.43
TPSA73.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4aR,10aR)-4a-ethyl-3-methyl-2-pyridin-3-yl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol?
The IUPAC name of (2R,3R,4aR,10aR)-4a-ethyl-3-methyl-2-pyridin-3-yl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol (CID 58742377) is (2R,3R,4aR,10aR)-4a-ethyl-3-methyl-2-pyridin-3-yl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol.
What is the SMILES notation for (2R,3R,4aR,10aR)-4a-ethyl-3-methyl-2-pyridin-3-yl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol?
The canonical SMILES for (2R,3R,4aR,10aR)-4a-ethyl-3-methyl-2-pyridin-3-yl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol is CC[C@@]12C[C@@](C)(O)[C@](O)(c3cccnc3)C[C@H]1CCc1cc(O)ccc12.
What is the InChIKey of (2R,3R,4aR,10aR)-4a-ethyl-3-methyl-2-pyridin-3-yl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol?
The InChIKey is KDUBEHWLJHNXHQ-XUFNMVPLSA-N. The full InChI is InChI=1S/C22H27NO3/c1-3-21-14-20(2,25)22(26,17-5-4-10-23-13-17)12-16(21)7-6-15-11-18(24)8-9-19(15)21/h4-5,8-11,13,16,24-26H,3,6-7,12,14H2,1-2H3/t16-,20-,21-,22-/m1/s1.
What are the key properties of (2R,3R,4aR,10aR)-4a-ethyl-3-methyl-2-pyridin-3-yl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol?
(2R,3R,4aR,10aR)-4a-ethyl-3-methyl-2-pyridin-3-yl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol has a molecular weight of 353.46 g/mol, XLogP of 3.43, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4aR,10aR)-4a-ethyl-3-methyl-2-pyridin-3-yl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol is sourced from PubChem (CID 58742377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).